I am performing a set of classical MD simulations using a type of ReaxFF description to study aluminate Oligomerization. I have performed two sets of simulations, one where the system is equilibrated only using an NVT ensemble, and the other where the system is equilibrated using both NPT and NVT ensembles. I observed that the results obtained from NVT equilibrated simulations are significantly different from the ones that were obtained from NPT+NVT equilibrated systems. Interestingly, the box dimensions did not change significantly between these runs, with the initial box length of 15 angstroms relaxing to 15.75 angstroms after the NPT equilibration. Any pointers as to why is this happening would be much appreciated.
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